CID 5942087

623936-34-5

Structural Information

Molecular Formula
C27H27N3O2S2
SMILES
CC1=C(C=CC=C1OCC(C)C)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC=C)C4=CC=CC=C4
InChI
InChI=1S/C27H27N3O2S2/c1-5-14-29-26(31)24(34-27(29)33)15-20-16-30(21-10-7-6-8-11-21)28-25(20)22-12-9-13-23(19(22)4)32-17-18(2)3/h5-13,15-16,18H,1,14,17H2,2-4H3/b24-15-
InChIKey
FPHBLDNQTCUZCJ-IWIPYMOSSA-N
Compound name
(5Z)-5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.15448 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.16176 219.7
[M+Na]+ 512.14370 229.0
[M-H]- 488.14720 229.4
[M+NH4]+ 507.18830 228.3
[M+K]+ 528.11764 219.7
[M+H-H2O]+ 472.15174 211.7
[M+HCOO]- 534.15268 227.9
[M+CH3COO]- 548.16833 227.5
[M+Na-2H]- 510.12915 208.9
[M]+ 489.15393 224.5
[M]- 489.15503 224.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.